(4aR,7aS)-1-{2-[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 611356
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N4C[C@@H]5[C@@H]([C@H](C4)CC5)O)ncc3)CCN[C@H]2C1
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C17H25N5O3S/c23-16-11-1-2-12(16)8-21(7-11)17-19-4-3-15(20-17)22-6-5-18-13-9-26(24,25)10-14(13)22/h3-4,11-14,16,18,23H,1-2,5-10H2/t11-,12+,13-,14+,16+/m0/s1
• InChIKey: RWIHXTRCYXESIC-OJKRMQCYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-{2-[(1R,5S,8S)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl}-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (8-syn)-3-{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.614025
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.786353
• LogD (pH = 7.4): -0.63444936
• Log P: -0.40398988
• 摩尔折射率: 98.2915 cm^3
• 极化性: 38.232956 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.26
• LOG S: -0.74
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 2